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In2OsPt2

Alexandria ALEX

Alex-ID: agm005407828 · Space group: I4/mmm (#139)

Basic Information

Formula
In2OsPt2
Alex-ID
agm005407828
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
96.68
ų
Cell a
7.8190
Å
Cell b
7.8190
Å
Cell c
7.8190
Å
α angle
153.25
°
β angle
153.25
°
γ angle
38.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In2OsPt2
In
2.00 · 40.0%
Os
1.00 · 20.0%
Pt
2.00 · 40.0%

Energy & Stability

Energy above hull
0.8359
eV/atom
Formation energy
0.4537
eV/atom
Corrected total energy
-26.6768
eV
Raw total energy
-26.6768
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0182
eV
DOS at Fermi level
2.3185
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_106_spg139

Decomposition

Os InPt

Computed at

2023-03-17 15:56:32.615189

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005407828).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005407828
data_agm005407828
_cell_length_a     7.81899
_cell_length_b     7.81899
_cell_length_c     7.81899
_cell_angle_alpha  153.25166
_cell_angle_beta   153.25166
_cell_angle_gamma  38.18822
_cell_volume       96.67663
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  In1 In 0.59997 0.59997 0.00000 1.00000
  In2 In 0.40003 0.40003 0.00000 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.25000 0.75000 0.50000 1.00000
  Pt2 Pt 0.75000 0.25000 0.50000 1.00000
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